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  • 1
    Electronic Resource
    Electronic Resource
    Positron band structures for beryllium (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 891-896 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We report on the band structure and wave functions of positrons, annihilating with electrons, from the thermalized state k+ = 0. We find that the bottom of the band to which the positron thermalizes in this metal is definitely nonambiguous. It is also found that even though the first few Bloch terms in the wave function can give the gross shape of the positron annihilation curve for this metal, the higher momentum components of high orders are definitely important if one is to assay the fine details of the curve.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200412
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Solution of a correlation function's defining integral equation for complex domains (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 987-992 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We discuss the solution of the integral equation \documentclass{article}\pagestyle{empty}\begin{document}$$ W(x,x') = \upsilon (x,x') + \int {W(x,x''} )P(x'',x''')\upsilon (x''',x')dx''dx''' $$\end{document} over complex domains of integration, such as the constant energy volume in solids and numerically tabulated functions, in the biquadratic limit. This will come in handy in the consistent inclusion of correlation effects in solid-state computations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260604
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    The fermi surface of beryllium (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 721-727 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Fermi surface (FS) of beryllium has been calculated using the augmented plane wave energy bands for the material. The extremum area and the FS caliper distances are in excellent agreement with the de Haas-van Alphen measurements, and are better than existing ab initio calculations.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190502
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Warped linear analytic tetrahedral scheme for brillouin zone integrations (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 97-101 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We provide an alternative to the biquadratic analytic scheme BIQ published earlier. This form, AMPLIN, is similar to the older linear analytic scheme, LIN. This scheme is much faster than BIQ.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270108
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  • 5
    Electronic Resource
    Electronic Resource
    Electronic structure of beryllium (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 359-367 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electronic energy bands in beryllium have been recalculated. The earlier work of Terrell [1] was found to contain a systematic error in the form of overlapping muffin tins. The new band structures give a density of states with the Fermi surface lying in the hole like portion, consistent with Hall measurements. All existing calculations misplaced the Fermi surface. As a further check on the new bands, the Hall coefficient AH was calculated. We obtained AH = (7.6 ± 0.8) × 10-24 cgs units for the easy axis or c direction, in excellent agreement with the experimental value of AH = 8.56 × 1024 cgs units.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210203
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    Paper (German National Licenses)
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